ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35016627

Analogs

35016629

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	8.86	-45.95	2	3	1	34	290.406	5	↓ MOL2 SDF SMILES Flexibase

35016629

Analogs

35016627

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	8.86	-45.23	2	3	1	34	290.406	5	↓ MOL2 SDF SMILES Flexibase

35016659

Analogs

35016661
37118985
37118987
42915164
42915165

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	7.95	-46.4	2	3	1	34	262.352	5	↓ MOL2 SDF SMILES Flexibase

35016661

Analogs

37118985
37118987
42915164
42915165
42915166

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	7.94	-45.62	2	3	1	34	262.352	5	↓ MOL2 SDF SMILES Flexibase

35016833

Analogs

35016835

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.96	-51.12	2	4	1	44	292.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.86	-9.97	1	4	0	39	291.37	5	↓ MOL2 SDF SMILES Flexibase

35016835

Analogs

35016833

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.96	-51.65	2	4	1	44	292.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.84	-9.55	1	4	0	39	291.37	5	↓ MOL2 SDF SMILES Flexibase

35016864

Analogs

35016866

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	6.06	-51.6	2	4	1	44	264.324	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.94	-8.95	1	4	0	39	263.316	5	↓ MOL2 SDF SMILES Flexibase

35016866

Analogs

35016864

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	6.06	-51.06	2	4	1	44	264.324	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.94	-9.36	1	4	0	39	263.316	5	↓ MOL2 SDF SMILES Flexibase

20122013

Analogs

38005682
38005683

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	7.34	-48.76	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.07	-7.63	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

20122014

Analogs

38005682
38005683

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	7.34	-48.73	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.05	-6.03	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

20122023

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	8.31	-48.75	2	3	1	34	278.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	7.05	-6.5	1	3	0	30	277.799	4	↓ MOL2 SDF SMILES Flexibase

20122024

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	8.3	-48.23	2	3	1	34	278.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	7.06	-6.98	1	3	0	30	277.799	4	↓ MOL2 SDF SMILES Flexibase

20122842

Analogs

38005592
38005595
38005618

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.92	5.27	-53.73	2	5	1	53	262.333	6	↓ MOL2 SDF SMILES Flexibase

20124118

Analogs

38005505
38005506

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	7.3	-43.64	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	6.14	-6.19	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

20124119

Analogs

38005505
38005506

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	7.28	-43.73	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.99	-6.63	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

20124128

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	8.27	-43.7	2	3	1	34	278.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	7.02	-6.39	1	3	0	30	277.799	4	↓ MOL2 SDF SMILES Flexibase

20124129

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	8.24	-43.37	2	3	1	34	278.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	7.14	-6.52	1	3	0	30	277.799	4	↓ MOL2 SDF SMILES Flexibase

20124308

Analogs

53148157
53148160
53148162
53148164
53149614

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	7.33	-45.98	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.06	-6.82	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

20124309

Analogs

53148157
53148160
53148162
53148164
53149614

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	7.32	-47.25	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.03	-6.28	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

20124318

Analogs

53148151
53148154
53149547

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	8.3	-47.89	2	3	1	34	278.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	7.04	-6.35	1	3	0	30	277.799	4	↓ MOL2 SDF SMILES Flexibase

20124319

Analogs

53148151
53148154
53149547

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	8.31	-46.05	2	3	1	34	278.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	7.05	-7.32	1	3	0	30	277.799	4	↓ MOL2 SDF SMILES Flexibase

20126074

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	7.78	-51.74	2	3	1	34	285.198	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.52	-7.03	1	3	0	30	284.19	4	↓ MOL2 SDF SMILES Flexibase

20126075

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	7.79	-50.54	2	3	1	34	285.198	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.5	-7.72	1	3	0	30	284.19	4	↓ MOL2 SDF SMILES Flexibase

20126324

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	7.37	-44.14	2	3	1	34	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.22	-6.39	1	3	0	30	229.327	4	↓ MOL2 SDF SMILES Flexibase

20126325

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	7.35	-44.22	2	3	1	34	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.07	-6.6	1	3	0	30	229.327	4	↓ MOL2 SDF SMILES Flexibase

20126336

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	8.36	-44.73	2	3	1	34	258.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.21	-7.96	1	3	0	30	257.381	4	↓ MOL2 SDF SMILES Flexibase

20126337

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	8.34	-44.26	2	3	1	34	258.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.07	-7.21	1	3	0	30	257.381	4	↓ MOL2 SDF SMILES Flexibase

20128664

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.03	8.63	-118.51	3	4	2	39	260.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	7.91	-36.92	2	4	1	34	259.377	6	↓ MOL2 SDF SMILES Flexibase

20128671

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	9.11	-120.6	3	4	2	39	288.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	7.87	-39.29	2	4	1	34	287.431	6	↓ MOL2 SDF SMILES Flexibase

20129440

Analogs

42902096
42902099
42902101
42902104
42909154

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	6.94	-38.06	2	4	1	34	259.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	8.2	-120.72	3	4	2	39	260.385	6	↓ MOL2 SDF SMILES Flexibase

20129441

Analogs

42902096
42902099
42902101
42902104
43394388

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	6.91	-42.52	2	4	1	34	259.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	8.17	-126.56	3	4	2	39	260.385	6	↓ MOL2 SDF SMILES Flexibase

20129448

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	7.91	-39.84	2	4	1	34	287.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	9.18	-124.81	3	4	2	39	288.439	6	↓ MOL2 SDF SMILES Flexibase

20129449

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	7.94	-41.46	2	4	1	34	287.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	9.21	-122.68	3	4	2	39	288.439	6	↓ MOL2 SDF SMILES Flexibase

20129493

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	9.22	-120.39	3	4	2	39	288.439	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	7.79	-42.33	2	4	1	34	287.431	8	↓ MOL2 SDF SMILES Flexibase

52926173

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	5.1	-12.74	2	6	0	87	260.297	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	6.47	-60.73	3	6	1	91	261.305	5	↓ MOL2 SDF SMILES Flexibase

52926211

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	7.43	-12.28	1	6	0	76	288.351	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	8.78	-59.29	2	6	1	80	289.359	6	↓ MOL2 SDF SMILES Flexibase

52926217

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	7.24	-12.16	1	6	0	76	288.351	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.61	-61.23	2	6	1	80	289.359	6	↓ MOL2 SDF SMILES Flexibase

52926250

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	8.31	-55.91	2	6	1	80	289.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.19	-13.84	1	6	0	76	288.351	5	↓ MOL2 SDF SMILES Flexibase

52926251

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	8.3	-56.23	2	6	1	80	289.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.74	-12.03	1	6	0	76	288.351	5	↓ MOL2 SDF SMILES Flexibase

52926253

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	8.17	-56.26	2	6	1	80	275.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	7	-12.49	1	6	0	76	274.324	6	↓ MOL2 SDF SMILES Flexibase

52926254

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	8.17	-56.55	2	6	1	80	275.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	6.96	-11.42	1	6	0	76	274.324	6	↓ MOL2 SDF SMILES Flexibase

52926255

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	7.31	-56.72	2	6	1	80	261.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.09	-11.59	1	6	0	76	260.297	5	↓ MOL2 SDF SMILES Flexibase

52926256

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	7.32	-56.55	2	6	1	80	261.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.14	-12.72	1	6	0	76	260.297	5	↓ MOL2 SDF SMILES Flexibase

52926307

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	6.28	-12.91	1	6	0	76	260.297	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	7.63	-60.08	2	6	1	80	261.305	6	↓ MOL2 SDF SMILES Flexibase

11840552

Analogs

11840554
12304377
12304379
11709702
11709711

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	1.15	-102.06	3	7	2	65	392.544	12	↓ MOL2 SDF SMILES Flexibase

11840554

Analogs

12304377
12304379
11840552
11709702

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	1.44	-98.9	3	7	2	65	392.544	12	↓ MOL2 SDF SMILES Flexibase

11842646

Analogs

11842647

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	-0.48	-95.21	4	7	2	78	378.517	12	↓ MOL2 SDF SMILES Flexibase

11842647

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11842646

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	-0.61	-95.04	4	7	2	78	378.517	12	↓ MOL2 SDF SMILES Flexibase

12399005

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	-0.01	-87.35	2	5	0	75	259.309	5	↓ MOL2 SDF SMILES Flexibase

12399009

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	1.66	-56.97	2	5	1	61	274.344	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14753
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 14753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14753&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "14753"        

    });
</script>

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